logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04708181

 MMsINC code: MMs01153369
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCOC)C
InChI:   InChI=1/C21H25N3O3/c1-4-27-19-12-8-7-11-18(19)24-20(15(2)22-13-14-26-3)23-17-10-6-5-9-16(17)21(24)25/h5-12,15,22H,4,13-14H2,1-3H3/t15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=120.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.5237  SlogP: 3.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239892  Sterimol/B1: 2.08401  Sterimol/B2: 4.88934  Sterimol/B3: 7.93027
  Sterimol/B4: 8.7136  Sterimol/L: 14.8572 
 
 Surface and Volume Properties
  Accessible surface: 655.148  Positive charged surface: 457.949  Negative charged surface: 197.199  Volume: 369.25
  Hydrophobic surface: 565.916  Hydrophilic surface: 89.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01153370
COMGENEX-ZINC04708181